8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H13NO5 — CID 54222235

IUPAC8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(C2CCCO2)OCC2CC(=O)N12
InChIInChI=1S/C11H13NO5/c13-8-4-6-5-17-10(7-2-1-3-16-7)9(11(14)15)12(6)8/h6-7H,1-5H2,(H,14,15)
InChIKeyQDKIKPJUAQDVJP-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.09
Rot. Bonds2

About 8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54222235) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54222235
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(C2CCCO2)OCC2CC(=O)N12
InChIInChI=1S/C11H13NO5/c13-8-4-6-5-17-10(7-2-1-3-16-7)9(11(14)15)12(6)8/h6-7H,1-5H2,(H,14,15)
InChIKeyQDKIKPJUAQDVJP-UHFFFAOYSA-N
XLogP0.09
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54222235) is 8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(C2CCCO2)OCC2CC(=O)N12.
What is the InChIKey of 8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is QDKIKPJUAQDVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c13-8-4-6-5-17-10(7-2-1-3-16-7)9(11(14)15)12(6)8/h6-7H,1-5H2,(H,14,15).
What are the key properties of 8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54222235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).